Search results for: charge collector

Authors: Obradith Caicedo, Paola Devia

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Methylene blue (MB) and malachite green (MG) are substances commonly used in classrooms for academic purposes. Nevertheless, in most cases, there is no adequate disposal of this type of waste, their presence in the environment affects ecosystems due to the presence of color and the reduction of photosynthetic processes. In this work, we evaluated properties of fibers of Luffa cylindrica in removal from dyes of aqueous solutions through an adsorption process. The point of zero charge, acid and basic sites was also investigated. The best conditions of the adsorption process were determined under a discontinuous system, evaluating an interval of the variables 2 3 : pH value, particle size of the adsorbent and contact time. The temperature (18ºC), agitation (220 rpm) and adsorbent dosage (10g/L) were constant. Measurements were made using UV- Visible spectrophotometry. The point of zero charge for Luffa cylindrica was 4,3. The number of acidic and basic sites was 2.441 meq/g and 1,009 meq/g respectively. These indicate a prevalence of acid groups. The maximum dye sorption was found to be at a pH of 5,5 (97,1 % for MB) and 5,0 (97,7% for MG) and particle size of the adsorbent 850 µm. The equilibrium uptake was attained within 60 min. With this study, it has been shown that Luffa cylindrica can be used as efficient adsorbent for the removal of methylene blue, and malachite green from aqueous solution in classrooms.

Keywords: adsorption, dye removal, low-cost adsorbents, Luffa cylindrical

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Abebe Taye

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The interest in enhancing the performance of all-solid-state batteries featuring lithium metal anodes as a potential alternative to traditional lithium-ion batteries has prompted exploration into new avenues. A promising strategy involves transforming lithium-ion batteries into hybrid configurations by integrating lithium-ion and lithium-metal solid-state components. This study is focused on achieving stable lithium deposition and advancing the electrochemical capabilities of solid-state lithium hybrid batteries with anodes by incorporating mesocarbon microbeads (MCMBs) blended with silver nanoparticles. To achieve this, mesocarbon microbeads (MCMBs) blended with silver nanoparticles are coated on stainless-steel current collectors. These samples undergo a battery of analyses employing diverse techniques. Surface morphology is studied through scanning electron microscopy (SEM). The electrochemical behavior of the coated samples is evaluated in both half-cell and full-cell setups utilizing an argyrodite-type sulfide electrolyte. The stability of MCMBs in the electrolyte is assessed using electrochemical impedance spectroscopy (EIS). Additional insights into the composition are gleaned through X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and energy-dispersive X-ray spectroscopy (EDS). At an ultra-low N/P ratio of 0.26, stability is upheld for over 100 charge/discharge cycles in half-cells. When applied in a full-cell configuration, the hybrid anode preserves 60.1% of its capacity after 80 cycles at 0.3 C under a low N/P ratio of 0.45. In sharp contrast, the capacity retention of the cell using untreated MCMBs declines to 20.2% after a mere 60 cycles. The introduction of mesocarbon microbeads (MCMBs) combined with silver nanoparticles into the hybrid anode of solid-state lithium batteries substantially elevates their stability and electrochemical performance. This approach ensures consistent lithium deposition and removal, mitigating dendrite growth and the accumulation of inactive lithium. The findings from this investigation hold significant value in elevating the reversibility and energy density of lithium-ion batteries, thereby making noteworthy contributions to the advancement of more efficient energy storage systems.

Keywords: MCMB, lithium metal, hybrid anode, silver nanoparticle, cycling stability

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Authors: H. Ben Khlifa, W. Cheikhrouhou, R. M'nassri

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The Orthorhombic Pr0.8Na0.2MnO3 ceramic was prepared in Polycrystalline form by a Pechini sol–gel method and its structural, magnetic, electrical, and dielectric properties were investigated experimentally. A structural study confirms that the sample is a single phase. Magnetic measurements show that the sample is a charge ordered Manganite. The sample undergoes two successive magnetic phase transitions with the variation of temperature: a charge ordering transition occurred at TCO = 212 K followed by a Paramagnetic (PM) to ferromagnetic (FM) transition around TC = 115 K. From an electrical point of view, a saturation region was marked in the conductivity as a function of Temperature s(T) curves at a specific temperature. The dc-conductivity (sdc) reaches a maximum value at 240 K. The obtained results are in good agreement with the temperature dependence of the average normalized change (ANC). We found that the conduction mechanism was governed by small polaron hopping (SPH) in the high-temperature region and by variable range hopping (VRH) in the low-temperature region. Complex impedance analysis indicates the presence of a non-Debye relaxation phenomenon in the system. Also, the compound was modeled by an electrical equivalent circuit. Then, the contribution of the grain boundary in the transport properties was confirmed.

Keywords: manganites, preparation methods, magnetization, magnetocaloric effect, electrical and dielectric

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Authors: Ariel Vilchez, Francisca Acevedo, Rodrigo Navia

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The wound healing process can be accelerated and improved by the action of antioxidants such as curcumin (Cur) over the tissues; however, the efficacy of curcumin used through the digestive system is not enough to exploit its benefits. Electrospinning presents an alternative to carry curcumin directly to the wounds, and polyhydroxybutyrate (PHB) is proposed as the matrix to load curcumin owing to its biodegradable and biocompatible properties. PHB is among 150 types of Polyhydroxyalkanoates (PHAs) identified, it is a natural thermoplastic polyester produced by microbial fermentation obtained from microorganisms. The proposed objective is to develop electrospun bacterial PHB-based microfibers containing curcumin for possible biomedical applications. Commercial PHB was solved in Chloroform: Dimethylformamide (4:1) to a final concentration of 7% m/V. Curcumin was added to the polymeric solution at 1%, and 7% m/m regarding PHB. The electrospinning equipment (NEU-BM, China) with a rotary collector was used to obtain Cur-PHB fibers at different voltages and flow rate of the polymeric solution considering a distance of 20 cm from the needle to the collector. Scanning electron microscopy (SEM) was used to determine the diameter and morphology of the obtained fibers. Thermal stability was obtained from Thermogravimetric (TGA) analysis, and Fourier Transform Infrared Spectroscopy (FT-IR) was carried out in order to study the chemical bonds and interactions. A preliminary curcumin release to Phosphate Buffer Saline (PBS) pH = 7.4 was obtained in vitro and measured by spectrophotometry. PHB fibers presented an intact chemical composition regarding the original condition (dust) according to FTIR spectra, the diameter fluctuates between 0.761 ± 0.123 and 2.157 ± 0.882 μm, with different qualities according to their morphology. The best fibers in terms of quality and diameter resulted in sample 2 and sample 6, obtained at 0-10kV and 0.5 mL/hr, and 0-10kV and 1.5 mL/hr, respectively. The melting temperature resulted near 178 °C, according to the bibliography. The crystallinity of fibers decreases while curcumin concentration increases for the studied interval. The curcumin release reaches near 14% at 37 °C at 54h in PBS adjusted to a quasi-Fickian Diffusion. We conclude that it is possible to load curcumin in PHB to obtain continuous, homogeneous, and solvent-free microfibers by electrospinning. Between 0% and 7% of curcumin, the crystallinity of fibers decreases as the concentration of curcumin increases. Thus, curcumin enhances the flexibility of the obtained material. HPLC should be used in further analysis of curcumin release.

Keywords: antioxidant, curcumin, polyhydroxybutyrate, wound healing

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Authors: Giulia Colonna, Jocelyn Hoye, Bart de Laat, Gelsina Stanley, Jose Key, Alaaddin Ibrahimy, Sule Tinaz, Evan D. Morris

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Parkinson’s disease (PD) is the second most common neurodegenerative disease and affects approximately 1% of the world’s population. Increasing evidence suggests that aerobic physical exercise can be beneficial in mitigating both motor and non-motor symptoms of the disease. In a recent pilot study of the role of exercise on PD, we sought to confirm exercise intensity by monitoring heart rate (HR). For this purpose, we asked participants to wear a chest strap heart rate monitor (Polar Electro Oy, Kempele). The device sometimes proved uncomfortable. Looking forward to larger clinical trials, it would be convenient to employ a more comfortable and user friendly device. The Fitbit Charge 4 (Fitbit Inc) is a potentially comfortable, user-friendly solution since it is a wrist-worn heart rate monitor. Polar H10 has been used in large trials, and for our purposes, we treated it as the gold standard for the beat-to-beat period (R-R interval) assessment. In previous literature, it has been shown that Fitbit Charge 4 has comparable accuracy to Polar H10 in healthy subjects. It has yet to be determined if the Fitbit is as accurate as the Polar H10 in subjects with PD or in clinical populations, generally. Goal: To compare the Fitbit Charge 4 to the Polar H10 for monitoring HR in PD subjects engaging in an intensive exercise program. Methods: A total of 596 exercise sessions from 11 subjects (6 males) were collected simultaneously by both devices. Subjects with early-stage PD (Hoehn & Yahr <=2) were enrolled in a 6 months exercise training program designed for PD patients. Subjects participated in 3 one-hour exercise sessions per week. They wore both Fitbit and Polar H10 during each session. Sessions included rest, warm-up, intensive exercise, and cool-down periods. We calculated the bias in the HR via Fitbit under rest (5min) and intensive exercise (20min) by comparing the mean HR during each of the periods to the respective means measured by the Polar (HRFitbit – HRPolar). We also measured the sensitivity and specificity of Fitbit for detecting HRs that exceed the threshold for intensive exercise, defined as 70% of an individual’s theoretical maximum HR. Different types of correlation between the two devices were investigated. Results: The mean bias was 1.68 bpm at rest and 6.29 bpm during high intensity exercise, with an overestimation by Fitbit in both conditions. The mean bias of Fitbit across both rest and intensive exercise periods was 3.98 bpm. The sensitivity of the device in identifying high intensity exercise sessions was 97.14 %. The correlation between the two devices was non-linear, suggesting a saturation tendency of Fitbit to saturate at high values of HR. Conclusion: The performance of Fitbit Charge 4 is comparable to Polar H10 for assessing exercise intensity in a cohort of PD subjects. The device should be considered a reasonable replacement for the more cumbersome chest strap technology in future similar studies of clinical populations.

Keywords: fitbit, heart rate measurements, parkinson’s disease, wrist-wearable devices

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Authors: Christian Doppler, Gernot Hirschl, Gerhard Zsiga

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Starting from 2020, an EU-wide CO2-limitation of 95g/km is scheduled for the average of an OEMs passenger car fleet. Considering that, further measures of optimization on the diesel cycle will be necessary in order to reduce fuel consumption and emissions while keeping performance values adequate at the least. The present article deals with charge air cooling (CAC) on the basis of a diesel passenger car model in a 0D/1D-working process calculation environment. The considered engine is a 2.4 litre EURO VI diesel engine with variable geometry turbocharger (VGT) and low-pressure exhaust gas recirculation (LP EGR). The object of study was the impact of charge air cooling on the engine working process at constant boundary conditions which could have been conducted with an available and validated engine model in AVL BOOST. Part load was realized with constant power and NOx-emissions, whereas full load was accomplished with a lambda control in order to obtain maximum engine performance. The informative results were used to implement a simulation model in Matlab/Simulink which is further integrated into a full vehicle simulation environment via coupling with ICOS (Independent Co-Simulation Platform). Next, the dynamic engine behavior was validated and modified with load steps taken from the engine test bed. Due to the modular setup in the Co-Simulation, different CAC-models have been simulated quickly with their different influences on the working process. In doing so, a new cooler variation isn’t needed to be reproduced and implemented into the primary simulation model environment, but is implemented quickly and easily as an independent component into the simulation entity. By means of the association of the engine model, longitudinal dynamics vehicle model and different CAC models (air/air & water/air variants) in both steady state and transient operational modes, statements are gained regarding fuel consumption, NOx-emissions and power behavior. The fact that there is no more need of a complex engine model is very advantageous for the overall simulation volume. Beside of the simulation with the mentioned demonstrator engine, there have also been conducted several experimental investigations on the engine test bench. Here the comparison of a standard CAC with an intake-manifold-integrated CAC was executed in particular. Simulative as well as experimental tests showed benefits for the water/air CAC variant (on test bed especially the intake manifold integrated variant). The benefits are illustrated by a reduced pressure loss and a gain in air efficiency and CAC efficiency, those who all lead to minimized emission and fuel consumption for stationary and transient operation.

Keywords: air/water-charge air cooler, co-simulation, diesel working process, EURO VI fuel consumption

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Authors: Nam Kyu Kim, Hee Jun Cha, Jae Jin Seo, Dong Jun Won

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Output power of a photovoltaic (PV) generator depends on incident solar irradiance. If the clouds pass or the climate condition is bad, the PV output fluctuates frequently. When PV generator is connected to the grid, these fluctuations adversely affect power quality. Thus, ramp rate control with battery energy storage system (BESS) is needed to reduce PV output fluctuations. At the same time, for effective BESS operation and sizing the optimal BESS capacity, managing state of charge (SOC) is the most important part. In addition, managing SOC helps to avoid violating the SOC operating range of BESS when performing renewable integration (RI) continuously. As PV and BESS increase, the SOC management of BESS will become more important in the future. This paper presents the SOC management algorithm which helps to operate effectively BESS, and has focused on method to manage SOC while reducing PV output fluctuations. A simulation model is developed in PSCAD/EMTDC software. The simulation results show that the SOC is maintained within the operating range by adjusting the output distribution according to the SOC of the BESS.

Keywords: battery energy storage system, ramp rate control, renewable integration, SOC management

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Authors: Javier Perez-Vaquero, Katryn Junker, Volker Lammers, Petra Foerst

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There is increasing importance to accelerate the transition to sustainable food systems by including environmentally friendly technologies. Our work focuses on protein enrichment and fractionation of agricultural side streams by dry triboelectrostatic separation technology. Materials are fed in particulate form into a system dispersed in a highly turbulent gas stream, whereby the high collision rate of particles against surfaces and other particles greatly enhances the electrostatic charge build-up over the particle surface. A subsequent step takes the charged particles to a delimited zone in the system where there is a highly uniform, intense electric field applied. Because the charge polarity acquired by a particle is influenced by its chemical composition, morphology, and structure, the protein-rich and fiber-rich particles of the starting material get opposite charge polarities, thus following different paths as they move through the region where the electric field is present. The output is two material fractions, which differ in their respective protein content. One is a fiber-rich, low-protein fraction, while the other is a high-protein, low-fiber composition. Prior to testing, materials undergo a milling process, and some samples are stored under controlled humidity conditions. In this way, the influence of both particle size and humidity content was established. We used two oilseed meals: lupine and rapeseed. In addition to a lab-scale separator to perform the experiments, the triboelectric separation process could be successfully scaled up to a mid-scale belt separator, increasing the mass feed from g/sec to kg/hour. The triboelectrostatic separation technology opens a huge potential for the exploitation of so far underutilized alternative protein sources. Agricultural side-streams from cereal and oil production, which are generated in high volumes by the industries, can further be valorized by this process.

Keywords: bench-scale processing, dry separation, protein-enrichment, triboelectrostatic separation

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Authors: Zahid Ali Ghazi

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Supercapacitors (SCs) have emerged as auspicious energy storage devices because of their fast charge-discharge characteristics and high power densities. In the current study, a simple approach is used to coat activated carbon (AC) with a thin layer of nickel (Ni) by an electroless deposition process to enhance the electrochemical performance of the SC. The synergistic combination of large surface area and high electrical conductivity of the AC, as well as the pseudocapacitive behavior of the metallic Ni, has shown great potential to overcome the limitations of traditional SC materials. First, the materials were characterized using X-ray diffraction (XRD) for crystallography, scanning electron microscopy (SEM) for surface morphology and energy dispersion X-ray (EDX) for elemental analysis. The electrochemical performance of the nickel-coated activated carbon (Ni-AC) is systematically evaluated through various techniques, including galvanostatic charge-discharge (GCD), cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS). The GCD results revealed that Ni/AC has a higher specific capacitance (1559 F/g) than bare AC (222 F/g) at 1 A/g current density in a 2 M KOH electrolyte. Even at a higher current density of 20 A/g, the Ni/AC showed a high capacitance of 944 F/g as compared to 77 F/g by AC. The specific capacitance (1318 F/g) calculated from CV measurements for Ni-AC at 10mV/sec was in close agreement with GCD data. Furthermore, the bare AC exhibited a low energy of 15 Wh/kg at a power density of 356 W/kg whereas, an energy density of 111 Wh/kg at a power density of 360 W/kg was achieved by Ni/AC-850 electrode and demonstrated a long life cycle with 94% capacitance retention over 50000 charge/discharge cycles at 10 A/g. In addition, the EIS study disclosed that the Rs and Rct values of Ni/AC electrodes were much lower than those of bare AC. The superior performance of Ni/AC is mainly attributed to the presence of excessive redox active sites, large electroactive surface area and corrosive resistance properties of Ni. We believe that this study will provide new insights into the controlled coating of ACs and other porous materials with metals for developing high-performance SCs and other energy storage devices.

Keywords: supercapacitor, cyclic voltammetry, coating, energy density, activated carbon

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Authors: S. Sabatino, V. Calderaro, V. Galdi, G. Graber, L. Ippolito

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Climate change is a rapidly growing global threat caused mainly by increased emissions of carbon dioxide (CO₂) into the atmosphere. These emissions come from multiple sources, including industry, power generation, and the transport sector. The need to tackle climate change and reduce CO₂ emissions is indisputable. A crucial solution to achieving decarbonization in the transport sector is the adoption of electric vehicles (EVs). These vehicles use lithium (Li-Ion) batteries as an energy source, making them extremely efficient and with low direct emissions. However, Li-Ion batteries are not without problems, including the risk of overheating and performance degradation. To ensure its safety and longevity, it is essential to use a battery management system (BMS). The BMS constantly monitors battery status, adjusts temperature and cell balance, ensuring optimal performance and preventing dangerous situations. From the monitoring carried out, it is also able to optimally manage the battery to increase its life. Among the parameters monitored by the BMS, the main ones are State of Charge (SoC), State of Health (SoH), and State of Power (SoP). The evaluation of these parameters can be carried out in two ways: offline, using benchtop batteries tested in the laboratory, or online, using batteries installed in moving vehicles. Online estimation is the preferred approach, as it relies on capturing real-time data from batteries while operating in real-life situations, such as in everyday EV use. Actual battery usage conditions are highly variable. Moving vehicles are exposed to a wide range of factors, including temperature variations, different driving styles, and complex charge/discharge cycles. This variability is difficult to replicate in a controlled laboratory environment and can greatly affect performance and battery life. Online estimation captures this variety of conditions, providing a more accurate assessment of battery behavior in real-world situations. In this article, a hybrid approach based on a neural network and a statistical method for real-time estimation of SoC, SoH, and SoP parameters of interest is proposed. These parameters are estimated from the analysis of a one-day driving profile of an electric vehicle, assumed to be divided into the following four phases: (i) Partial discharge (SoC 100% - SoC 50%), (ii) Partial discharge (SoC 50% - SoC 80%), (iii) Deep Discharge (SoC 80% - SoC 30%) (iv) Full charge (SoC 30% - SoC 100%). The neural network predicts the values of ohmic resistance and incremental capacity, while the statistical method is used to estimate the parameters of interest. This reduces the complexity of the model and improves its prediction accuracy. The effectiveness of the proposed model is evaluated by analyzing its performance in terms of square mean error (RMSE) and percentage error (MAPE) and comparing it with the reference method found in the literature.

Keywords: electric vehicle, Li-Ion battery, BMS, state-of-charge, state-of-health, state-of-power, artificial neural networks

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Authors: Santimoy Khilari, Debabrata Pradhan

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Ever−increasing energy demand and growing energy crisis along with environmental issues emphasize the research on sustainable energy conversion and storage systems. Recently, supercapacitors or electrochemical capacitors emerge as a promising energy storage technology for future generation. The activity of supercapacitors generally depends on the efficiency of its electrode materials. So, the development of cost−effective efficient electrode materials for supercapacitors is one of the challenges to the scientific community. Transition metal oxides with spinel crystal structure receive much attention for different electrochemical applications in energy storage/conversion devices because of their improved performance as compared to simple oxides. In the present study, we have synthesized polypyrrole (PPy) supported manganese cobaltite nanorods (MnCo2O4 NRs) hybrid electrode material for supercapacitor application. The MnCo2O4 NRs were synthesized by a simple hydrothermal and calcination approach. The MnCo2O4 NRs/PPy hybrid was prepared by in situ impregnation of MnCo2O4 NRs during polymerization of pyrrole. The surface morphology and microstructure of as−synthesized samples was characterized by scanning electron microscopy and transmission electron microscopy, respectively. The crystallographic phase of MnCo2O4 NRs, PPy and hybrid was determined by X-ray diffraction. Electrochemical charge storage activity of MnCo2O4 NRs, PPy and MnCo2O4 NRs/PPy hybrid was evaluated from cyclic voltammetry, chronopotentiometry and electrochemical impedance spectroscopy. Significant improvement of specific capacitance was achieved in MnCo2O4 NRs/PPy hybrid as compared to the individual components. Furthermore, the mechanically mixed MnCo2O4 NRs, and PPy shows lower specific capacitance as compared to MnCo2O4 NRs/PPy hybrid suggesting the importance of in situ hybrid preparation. The stability of as prepared electrode materials was tested by cyclic charge-discharge measurement for 1000 cycles. Maximum 94% capacitance was retained with MnCo2O4 NRs/PPy hybrid electrode. This study suggests that MnCo2O4 NRs/PPy hybrid can be used as a low cost electrode material for charge storage in supercapacitors.

Keywords: supercapacitors, nanorods, spinel, MnCo2O4, polypyrrole

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Authors: Mohammad Abdallah

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Due to the constant increase in terrorist attacks, the research and engineering communities have given significant attention to building performance under explosions. This paper presents a methodology for studying and simulating the dynamic responses of steel structures during external detonations, particularly for accurately investigating the impact of incrementing charge weight on the members total behavior, resistance and failure. Prediction damage method was introduced to evaluate the damage level of the steel members based on five scenarios of explosions. Johnson–Cook strength and failure model have been used as well as ABAQUS finite element code to simulate the explicit dynamic analysis, and antecedent field tests were used to verify the acceptance and accuracy of the proposed material strength and failure model. Based on the structural response, evaluation criteria such as deflection, vertical displacement, drift index, and damage level; the obtained results show the vulnerability of steel columns and un-braced steel frames which are designed and optimized to carry dead and live load to resist and endure blast loading.

Keywords: steel structure, blast load, terrorist attacks, charge weight, damage level

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Yulistiani, Muhammad Amin, Fasich

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A surface charge of the nanoparticle is a very important consideration in pulmonal drug delivery system. The zeta potential (ZP) is related to the surface charge which can predict stability of nanoparticles as nebules of liposomal amikacin. Anionic lipid such as 1,2-dipalmitoyl-sn-glycero-3-phosphatidylglycerol (DPPG) is expected to contribute to the physical stability of liposomal amikacin and the optimal ZP value. Suitable ZP can improve drug release profiles at specific sites in alveoli as well as their stability in dosage form. This study aimed to analyze the effect of DPPG on ZP values and physical stability of liposomal amikacin. Liposomes were prepared by using the reserved phase evaporation method. Liposomes consisting of DPPG, 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC), cholesterol and amikacin were formulated in five different compositions 0/150/5/100, 10//150/5/100, 20/150/5/100, 30/150/5/100 and 40/150/5/100 (w/v) respectively. A chloroform/methanol mixture in the ratio of 1 : 1 (v/v) was used as solvent to dissolve lipids. These systems were adjusted in the phosphate buffer at pH 7.4. Nebules of liposomal amikacin were produced by using the vibrating nebulizer and then characterized by the X-ray diffraction, differential scanning calorimetry, particle size and zeta potential analyzer, and scanning electron microscope. Amikacin concentration from liposome leakage was determined by the immunoassay method. The study revealed that presence of DPPG could increase the ZP value. The addition of 10 mg DPPG in the composition resulted in increasing of ZP value to 3.70 mV (negatively charged). The optimum ZP value was reached at -28.780 ± 0.70 mV and particle size of nebules 461.70 ± 21.79 nm. Nebulizing process altered parameters such as particle size, conformation of lipid components and the amount of surface charges of nanoparticles which could influence the ZP value. These parameters might have profound effects on the application of nebules in the alveoli; however, negatively charge nanoparticles were unexpected to have a high ZP value in this system due to increased macrophage uptake and pulmonal clearance. Therefore, the ratio of liposome 20/150/5/100 (w/v) resulted in the most stable colloidal system and might be applicable to pulmonal drug delivery system.

Keywords: anionic lipid, dipalmitoylphosphatidylglycerol, liposomal amikacin, stability, zeta potential

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Authors: Sabrina N. Rabelo, Tiago de F. Paulino, Willian M. Duarte, Samer Sawalha, Luiz Machado

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Energy use is one of the main indicators for the economic and social development of a country, reflecting directly in the quality of life of the population. The expansion of energy use together with the depletion of fossil resources and the poor efficiency of energy systems have led many countries in recent years to invest in renewable energy sources. In this context, solar-assisted heat pump has become very important in energy industry, since it can transfer heat energy from the sun to water or another absorbing source. The direct-expansion solar assisted heat pump (DX-SAHP) water heater system operates by receiving solar energy incident in a solar collector, which serves as an evaporator in a refrigeration cycle, and the energy reject by the condenser is used for water heating. In this paper, a DX-SAHP using carbon dioxide as refrigerant (R744) was assembled, and the influence of the variation of the water mass flow rate in the system was analyzed. The parameters such as high pressure, water outlet temperature, gas cooler outlet temperature, evaporator temperature, and the coefficient of performance were studied. The mainly components used to assemble the heat pump were a reciprocating compressor, a gas cooler which is a countercurrent concentric tube heat exchanger, a needle-valve, and an evaporator that is a copper bare flat plate solar collector designed to capture direct and diffuse radiation. Routines were developed in the LabVIEW and CoolProp through MATLAB software’s, respectively, to collect data and calculate the thermodynamics properties. The range of coefficient of performance measured was from 3.2 to 5.34. It was noticed that, with the higher water mass flow rate, the water outlet temperature decreased, and consequently, the coefficient of performance of the system increases since the heat transfer in the gas cooler is higher. In addition, the high pressure of the system and the CO₂ gas cooler outlet temperature decreased. The heat pump using carbon dioxide as a refrigerant, especially operating with solar radiation has been proven to be a renewable source in an efficient system for heating residential water compared to electrical heaters reaching temperatures between 40 °C and 80 °C.

Keywords: water mass flow rate, R-744, heat pump, solar evaporator, water heater

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Authors: Sindhu S Nair, Atul Thakur, Preeti Thakur, Trukhanov Alex

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Perovskite-based absorbing materials that are organic, inorganic, or hybrid have gained interest as an appealing candidate for the development of solar cell devices. Lead-based perovskites are among the most promising materials, but their application is plagued with toxicity and stability concerns. Most of the perovskite solar cell consists of conventional (n-i-p) structure with organic or inorganic charge transport materials. The commercial application of such device is limited due to higher J-V hysteresis and the need for high temperature during fabrication. This numerical analysis primarily directs to investigate the performance of various inorganic lead-free valency ordered double perovskite absorber materials and to develop an inverted perovskite solar cell device structure. Simulation efforts using SCAPS-1D was carried out with various organic and inorganic charge transport materials with absorber layer materials, and their performance has been evaluated for various factors of thickness, absorber thickness, absorber defect density, and interface defect density to achieve the optimized structure.

Keywords: perovskite materials, solar cell, inverted solar cell, inorganic perovskite solar cell materials, cell efficiency

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Authors: Elmo Thiago Lins Cöuras Ford, Valentina Alessandra Carvalho do Vale

Abstract:

It presents a heating system using low cost alternative solar collectors to promote the disinfection of water in low income communities that take water contaminated by bacteria. The system consists of two solar collectors, with total area of 4 m² and was built using PET bottles and cans of beer and soft drinks. Each collector is made up of 8 PVC tubes, connected in series and work in continuous flow. It will determine the flux the most appropriate to generate the temperature to promote the disinfection. Will be presented results of the efficiency and thermal loss of system and results of analysis of water after undergoing the process of heating.

Keywords: disinfection of water, solar heating system, poor communities, PVC

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Authors: Mostafa Dastori, Sirus Mohammadi

Abstract:

While plug-in electric vehicles (PEVs) potentially have the capability to fulfill the energy storage needs of the electric grid, the degradation on the battery during this operation makes it less preferable by the auto manufacturers and consumers. On the other hand, the on-board chargers can also supply energy storage system applications such as reactive power compensation, voltage regulation, and power factor correction without the need of engaging the battery with the grid and thereby preserving its lifetime. It presents the design motives of single-phase on-board chargers in detail and makes a classification of the chargers based on their future vehicle-to-grid usage. The pros and cons of each different ac–dc topology are discussed to shed light on their suit- ability for reactive power support. This paper also presents and analyzes the differences between charging-only operation and capacitive reactive power operation that results in increased demand from the dc-link capacitor (more charge/discharge cycles and in- creased second harmonic ripple current). Moreover, battery state of charge is spared from losses during reactive power operation, but converter output power must be limited below its rated power rating to have the same stress on the dc-link capacitor.

Keywords: energy storage system, battery unit, cost, optimal sizing, plug-in electric vehicles (PEVs), smart grid

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Authors: Mohd Suffian Yusoff, Noor Aina Mohamad Zuki, Mohd Faiz Muaz Ahmad Zamri

Abstract:

Currently, aluminium sulphate (alum), ferric chloride and polyaluminium chloride (PAC) are the most common coagulants being used for leachate coagulation-flocculation treatment. However, the impact of these residual’s coagulants have sparked huge concern ceaselessly. Therefore, development of natural coagulant as an alternative coagulant for treatment process has been given full attentions. In this attempt jackfruit seed starch (JSS) was produce by extraction method. The removal efficiency was determined using jar test method. The removal of organic matter and ammonia were compared between JSS used in powder form and diluted form in leachate. The yield of starch from the extraction method was 33.17 % with light brown in colour. The removal of turbidity was the highest at pH 8 for both diluted and powdered JSS with 38% and 8.7% of removal. While for colour removal the diluted JSS showed 18.19% of removal compared to powdered JSS. The diluted JSS also showed the highest removal of suspended solid with 3.5% compared to powdered JSS with 2.8%. Instead of coagulant, JSS as coagulant aid has succeed to reduce the dosage of PAC from 900 mg/L to 528 mg/L by maintaining colour and turbidity removal up to 94% and 92 % respectively. The JSS coagulant also has decreased the negative charge of the leachate nearly to the neutral charge (0.209 mv). The result proved that JSS was more effective to be used as coagulant aid landfill leachate treatment.

Keywords: landfill leachate, natural coagulant, jackfruit seed starch, coagulant

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Authors: Simrjit Singh, Neeraj Khare

Abstract:

In recent years, photo-electrochemical (PEC) water splitting with an aim to generate hydrogen (H₂) as a clean and renewable fuel has been the subject of intense research interests. Ferroelectric semiconductors have been demonstrated to exhibit enhanced PEC properties as these can be polarized with the application of an external electric field resulting in a built-in potential which helps in separating out the photogenerated charge carriers. In addition to this, by changing the polarization direction, the energy band alignment at the electrode/electrolyte interface can be modulated in a way that it can help in the easy transfer of the charge carriers from the electrode to the electrolyte. In this paper, we investigated the photoelectrochemical properties of ferroelectric PVDF/Cu/PVDF-NaNbO₃ PEC cell and demonstrated that PEC properties can be tuned with ferroelectric polarization and piezophototronic effect. Photocurrent density is enhanced from ~0.71 mA/cm² to 1.97 mA/cm² by changing the polarization direction. Furthermore, due to flexibility and piezoelectric properties of PVDF/Cu/PVDF-NaNbO₃ PEC cell, a further ~26% enhancement in the photocurrent is obtained using the piezophototronic effect. A model depicting the modulation of band alignment between PVDF and NaNbO₃ with the electric field is proposed to explain the observed tuning of the PEC properties. Electrochemical Impedance spectroscopy measurements support the validity of the proposed model.

Keywords: electrical tuning, H₂ generation, photoelectrochemical, NaNbO₃

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Authors: Partha Sarathi Majee, S. Bhattacharyya

Abstract:

Migration of a core-shell soft particle under the influence of an external electric field in an electrolyte solution is studied numerically. The soft particle is coated with a positively charged polyelectrolyte layer (PEL) and the rigid core is having a uniform surface charge density. The Darcy-Brinkman extended Navier-Stokes equations are solved for the motion of the ionized fluid, the non-linear Nernst-Planck equations for the ion transport and the Poisson equation for the electric potential. A pressure correction based iterative algorithm is adopted for numerical computations. The effects of convection on double layer polarization (DLP) and diffusion dominated counter ions penetration are investigated for a wide range of Debye layer thickness, PEL fixed surface charge density, and permeability of the PEL. Our results show that when the Debye layer is in order of the particle size, the DLP effect is significant and produces a reduction in electrophoretic mobility. However, the double layer polarization effect is negligible for a thin Debye layer or low permeable cases. The point of zero mobility and the existence of mobility reversal depending on the electrolyte concentration are also presented.

Keywords: debye length, double layer polarization, electrophoresis, mobility reversal, soft particle

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Authors: Elmo Thiago Lins Cöuras Ford, Valentina Alessandra Carvalho do Vale

Abstract:

It presents a heating system using low cost alternative solar collectors to promote the disinfection of water in low income communities that take water contaminated by bacteria. The system consists of two solar collectors, with total area of 4 m² and was built using PET bottles and cans of beer and soft drinks. Each collector is made up of 8 PVC tubes, connected in series and work in continuous flow. It will determine the flux the most appropriate to generate the temperature to promote the disinfection. It will be presented results of the efficiency and thermal loss of system and results of analysis of water after undergoing the process of heating.

Keywords: Disinfection of water, solar heating system, poor communities, bioinformatics, biomedicine

Procedia PDF Downloads 457

Authors: Hussain Bunyan, Wesam Ali

Abstract:

In this paper we will study the performance of a Silicon Photovoltaic (PV) system with different tilt angle arrangement in Kuwait (latitude 30˚ N). In this study the PV system is installed facing south, collecting maximum solar radiation at noon, and their angles are from 00 to 900 respectively, during full year at the Solstice and Equinox periods and aiming for a higher angle than 300 with competitive output power. The results show that the performance and the output power of the PV system with 50˚ tilt angle, is equivalent to the latitude tilt angle (30˚) during a full year.

Keywords: photovoltaic model, tilt angle, solar collector, PV system performance, State of Kuwait

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Authors: Hussain Bunyan, Wesam Ali

Abstract:

In this paper we will study the performance of a Silicon Photovoltaic (PV) system with different tilt angle arrangement in Kuwait (latitude 30˚ N). In the study the PV system is installed facing South, collecting maximum solar radiation at noon, and their angles are from 00 to 900 respectively, during full year at the Solstice and Equinox periods, aiming for a higher angle than 300 with competitive output power. The results show that the performance and the output power of the PV system with 50˚ tilt angle, is equivalent to the latitude tilt angle (30˚) during a full year.

Keywords: photovoltaic model, tilt angle, solar collector, PV system performance, State of Kuwait

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Authors: Harpreet Singh Kainth

Abstract:

Rubidium salts have been commonly used as an electrolyte to improve the efficiency cycle of Li-ion batteries. In recent years, it has been implemented into the large scale for further technological advances to improve the performance rate and better cyclability in the batteries. X-ray absorption spectroscopy (XAS) is a powerful tool for obtaining the information in the electronic structure which involves the chemical state analysis in the active materials used in the batteries. However, this technique is not well suited for the industrial applications because it needs a synchrotron X-ray source and special sample file for in-situ measurements. In contrast to this, conventional wavelength dispersive X-ray fluorescence (WDXRF) spectrometer is nondestructive technique used to study the chemical shift in all transitions (K, L, M, …) and does not require any special pre-preparation planning. In the present work, the fluorescent Lα, Lβ₁ , Lβ₃,₄ and Lγ₂,₃ X-ray spectra of rubidium in different chemical forms (Rb₂CO₃ , RbCl, RbBr, and RbI) have been measured first time with high resolution wavelength dispersive X-ray fluorescence (WDXRF) spectrometer (Model: S8 TIGER, Bruker, Germany), equipped with an Rh anode X-ray tube (4-kW, 60 kV and 170 mA). In ₃₇Rb compounds, the measured energy shifts are in the range (-0.45 to - 1.71) eV for Lα X-ray peak, (0.02 to 0.21) eV for Lβ₁ , (0.04 to 0.21) eV for Lβ₃ , (0.15 to 0.43) eV for Lβ₄ and (0.22 to 0.75) eV for Lγ₂,₃ X-ray emission lines. The chemical shifts in rubidium compounds have been measured by considering Rb₂CO₃ compounds taking as a standard reference. A Voigt function is used to determine the central peak position of all compounds. Both positive and negative shifts have been observed in L shell emission lines. In Lα X-ray emission lines, all compounds show negative shift while in Lβ₁, Lβ₃,₄, and Lγ₂,₃ X-ray emission lines, all compounds show a positive shift. These positive and negative shifts result increase or decrease in X-ray energy shifts. It looks like that ligands attached with central metal atom attract or repel the electrons towards or away from the parent nucleus. This pulling and pushing character of rubidium affects the central peak position of the compounds which causes a chemical shift. To understand the chemical effect more briefly, factors like electro-negativity, line intensity ratio, effective charge and bond length are responsible for the chemical state analysis in rubidium compounds. The effective charge has been calculated from Suchet and Pauling method while the line intensity ratio has been calculated by calculating the area under the relevant emission peak. In the present work, it has been observed that electro-negativity, effective charge and intensity ratio (Lβ₁/Lα, Lβ₃,₄/Lα and Lγ₂,₃/Lα) are inversely proportional to the chemical shift (RbCl > RbBr > RbI), while bond length has been found directly proportional to the chemical shift (RbI > RbBr > RbCl).

Keywords: chemical shift in L emission lines, bond length, electro-negativity, effective charge, intensity ratio, Rubidium compounds, WDXRF spectrometer

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Authors: Hanqing Yang, Xiang Meng, Qi Li, Weirong Chen

Abstract:

The SOC (state of charge) based droop control has limitations on the load power sharing among different energy storage units, due to the line impedance. In this paper, a distributed control strategy for dispersed energy storage units in the DC microgrid based on discrete consensus is proposed. Firstly, a sparse information communication network is built. Thus, local controllers can communicate with its neighbors using voltage, current and SOC information. An average voltage of grid can be evaluated to compensate voltage offset by droop control, and an objective virtual resistance fulfilling above requirement can be dynamically calculated to distribute load power according to the SOC of the energy storage units. Then, the stability of the whole system and influence of communication delay are analyzed. It can be concluded that this control strategy can improve the robustness and flexibility, because of having no center controller. Finally, a model of DC microgrid with dispersed energy storage units and loads is built, the discrete distributed algorithm is established and communication protocol is developed. The co-simulation between Matlab/Simulink and JADE (Java agent development framework) has verified the effectiveness of proposed control strategy.

Keywords: dispersed energy storage units, discrete consensus algorithm, state of charge, communication delay

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Authors: S. Behnia, S. Fathizadeh, A. Akhshani

Abstract:

In the recent decades, DNA has increasingly interested in the potential technological applications that not directly related to the coding for functional proteins that is the expressed in form of genetic information. One of the most interesting applications of DNA is related to the construction of nanostructures of high complexity, design of functional nanostructures in nanoelectronical devices, nanosensors and nanocercuits. In this field, DNA is of fundamental interest to the development of DNA-based molecular technologies, as it possesses ideal structural and molecular recognition properties for use in self-assembling nanodevices with a definite molecular architecture. Also, the robust, one-dimensional flexible structure of DNA can be used to design electronic devices, serving as a wire, transistor switch, or rectifier depending on its electronic properties. In order to understand the mechanism of the charge transport along DNA sequences, numerous studies have been carried out. In this regard, conductivity properties of DNA molecule could be investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. In SSH model, the non-diagonal matrix element dependence on intersite displacements is considered. In this approach, the coupling between the charge and lattice deformation is along the helix. This model is a tight-binding linear nanoscale chain established to describe conductivity phenomena in doped polyethylene. It is based on the assumption of a classical harmonic interaction between sites, which is linearly coupled to a tight-binding Hamiltonian. In this work, the Hamiltonian and corresponding motion equations are nonlinear and have high sensitivity to initial conditions. Then, we have tried to move toward the nonlinear dynamics and phase space analysis. Nonlinear dynamics and chaos theory, regardless of any approximation, could open new horizons to understand the conductivity mechanism in DNA. For a detailed study, we have tried to study the current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: DNA conductivity, Landauer resistance, negative dierential resistance, Chaos theory, mean Lyapunov exponent

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Authors: Jenna Metera, Olivia Graeve

Abstract:

Ceramic capacitor technologies using lead based materials is being phased out for its environmental and handling hazards. Bismuth ferrite (BiFeO₃) is the next best replacement for those lead-based technologies. Unfortunately, the electrical properties in bismuth systems are not as robust as the lead alternatives. The improvement of electrical properties such as charge density, charge anisotropy, relative permittivity, and dielectric loss are the parameters that will make BiFeO₃ a competitive alternative to lead-based ceramic materials. In order to maximize the utility of these properties, we propose the ordering and an evaporation-induced self-assembly of a cubic morphology powder. Evaporation-induced self-assembly is a template-less, bottom-up, self-assembly option. The capillary forces move the particles closer together when the solvent evaporates, promoting organized agglomeration at the particle faces. The assembly of particles into organized structures can lead to enhanced properties compared to unorganized structures or single particles themselves. The interactions between the particles can be controlled based on the long-range order in the organized structure. The cubic particle morphology is produced through a hydrothermal synthesis with changes in the concentration of potassium hydroxide, which changes the morphology of the powder. Once the assembly materializes, the powder is fabricated into workable substrates for electrical testing after consolidation.

Keywords: evaporation, lead-free, morphology, self-assembly

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